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Information card for entry 7129280
Preview
| Coordinates | 7129280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H25 N3 O3 S |
|---|---|
| Calculated formula | C24 H25 N3 O3 S |
| SMILES | S(=O)(=O)(N1C[C@H]([C@H](c2c1cccc2)C=C)C(=O)n1nc(cc1C)C)c1ccc(C)cc1 |
| Title of publication | A cooperative Pd/Co catalysis for the asymmetric (4+2) cycloaddition of vinyl benzoxazinones with N-acylpyrazoles |
| Authors of publication | Xiong, Wei; Jiang, Xuan; Zhang, Mao-Mao; Xiao, Wen-Jing; Lu, Liang-Qiu |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 8.45794 ± 0.00011 Å |
| b | 11.87783 ± 0.00015 Å |
| c | 22.4725 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2257.63 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270811 (current) | 2021-11-23 | cif/ Adding structures of 7129280 via cif-deposit CGI script. |
7129280.cif |
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Users of the data should acknowledge the original authors of the
structural data.